Design of a Surface Alloy Catalyst for Steam Reforming

Besenbacher, Flemming; Chorkendorff, Ib; Clausen, Bjerne S.; Hammer, Bjørk; Molenbroek, A.M.; Nørskov, Jens K.; Stensgaard, I.

doi:10.1126/science.279.5358.1913

Cited by 978 publications

(693 citation statements)

References 15 publications

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“…However, the proposed alloy catalysts are not necessarily stable under harsh reaction conditions, especially, when these catalysts are in the form of nanoparticles. On the one hand, in order to optimize the reactivity and selectivity of alloy nanoparticle, certain surface composition is usually required [22,27,75]. On the other hand, the surface composition of alloy nanoparticles may change dramatically with the reaction conditions as shown by an ambient pressure XPS study on bimetallic nanoparticles carried out recently at Berkeley [84].…”

Section: Discussionmentioning

confidence: 99%

“…His contributions to the theories of surface chemical bonding and catalytic reaction over the past 30 years lead to a giant leap forward in our molecular level understanding of surface chemistry and heterogeneous catalysis [12][13][14][15][16][17][18][19][20][21]. Of course, his achievement is a result of his exceptional expertise in theoretical chemistry, but, from the point of view of an experimentalist, the more important factors perhaps are his willingness to work closely with experimentalists and his ability to grasp the essence of experimental development [22][23][24][25][26][27][28].…”

Section: Introductionmentioning

confidence: 99%

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Major Successes of Theory-and-Experiment-Combined Studies in Surface Chemistry and Heterogeneous Catalysis

Somorjai

2010

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Experimental discoveries followed by theoretical interpretations that pave the way of further advances by experimentalists is a developing pattern in modern surface chemistry and catalysis. The revolution of modern surface science started with the development of surfacesensitive techniques such as LEED, XPS, AES, ISS and SIMS, in which the close collaboration between experimentalists and theorists led to the quantitative determination of surface structure and composition. The experimental discovery of the chemical activity of surface defects and the trends in the reactivity of transitional metals followed by the explanations from the theoretical studies led to the molecular level understanding of active sites in catalysis. The molecular level knowledge, in turn, provided a guide for experiments to search for new generation of catalysts. These and many other examples of successes in experiment-and-theory-combined studies demonstrate the importance of the collaboration between experimentalists and theorists in the development of modern surface science.

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Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Major Successes of Theory-and-Experiment-Combined Studies in Surface Chemistry and Heterogeneous Catalysis

Somorjai

2010

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“…A recent study showed that the kinetics of graphene nucleation may be decreased by increasing the epitaxial mismatch between the metal and graphene basal plane [11]. This can be done by the addition of alloying elements as for instance Cu [4,12,13], Sn [14,15,16] or Au [17,18]. These are alloying elements well-known to inhibit metal dusting.…”

Section: Introductionmentioning

confidence: 99%

First-principles investigations of Ni3Al(111) and NiAl(110) surfaces at metal dusting conditions

et al. 2011

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We investigate the structure and surface composition of the -Ni 3 Al(111) and -NiAl(110) alloy surfaces at conditions relevant for metal dusting corrosion related to catalytic steam reforming of natural gas. In regular service as protective coatings, nickel-aluminum alloys are protected by an oxide scale, but in case of oxide scale spallation, the alloy surface may be directly exposed to the reactive gas environment and vulnerable to metal dusting. By means of density functional theory and thermochemical calculations for both the Ni 3 Al and NiAl surfaces, the conditions under which C O and O H adsorption is to be expected and under which it is inhibited, are mapped out. Because C O and O H are regarded as precursors for nucleating graphite or oxide on the surfaces, phase diagrams for the surfaces provide a simple description of their stability. Specifically, this study shows how the C O and O H coverages depend on the steam to carbon ratio (S/C) in the gas and thereby provide a ranking of the carbon limits on the different surface phases.

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“…As quoted in C & En News [9] "In decades past, basing a catalysis research program entirely on computation was unimaginable, nowadays excluding theory entirely is equally unimaginable". In fact, successful stories of new catalysts assisted by computational design have been reported [10,11].…”

mentioning

confidence: 99%

Current status of ab initio quantum chemistry study for oxygen electroreduction on fuel cell catalysts

Shi

Zhang

Liu

et al. 2006

Electrochimica Acta

140

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Recent progress in the ab initio quantum chemistry study of cathode oxygen reduction on fuel cell catalysts is reviewed with emphasis on density functional theory and ab initio molecular dynamics methods. The capabilities of these methods are illustrated using examples of oxygen adsorption on transition metals and alloys, and the reduction mechanism. Ab initio studies can calculate adsorption geometry, energy, the dissociation energy barrier, reversible potential, activation energy, and potential dependant properties for elementary electron transfer steps. Even though ab initio study in this field is still at an early stage, it has already demonstrated its predictive ability in the trend of adsorption energy on transition metals and alloys, and illustrated its potential in identifying better electrocatalysts.

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Design of a Surface Alloy Catalyst for Steam Reforming

Cited by 978 publications

References 15 publications

Major Successes of Theory-and-Experiment-Combined Studies in Surface Chemistry and Heterogeneous Catalysis

Major Successes of Theory-and-Experiment-Combined Studies in Surface Chemistry and Heterogeneous Catalysis

First-principles investigations of Ni3Al(111) and NiAl(110) surfaces at metal dusting conditions

Current status of ab initio quantum chemistry study for oxygen electroreduction on fuel cell catalysts

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